1-{[(2,5-dioxopyrrolidin-1-yl)oxy](pyrrolidin-1-yl)methylidene}-1λ5-pyrrolidin-1-ylium; hexafluoro-λ5-phosphanuide

• ChemBase编号: 152104
• 分子式: C13H20F6N3O3P
• 平均质量: 411.2803802
• 单一同位素质量: 411.11464747
• SMILES: C1CCN(C1)C(=[N+]1CCCC1)ON1C(=O)CCC1=O.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.O=C1CCC(=O)N1OC(=[N+]1CCCC1)N1CCCC1
• InChI: InChI=1S/C13H20N3O3.F6P/c17-11-5-6-12(18)16(11)19-13(14-7-1-2-8-14)15-9-3-4-10-15;1-7(2,3,4,5)6/h1-10H2;/q+1;-1
• InChIKey: TVWKVGNCIJUXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2,5-dioxopyrrolidin-1-yl)oxy](pyrrolidin-1-yl)methylidene}-1λ^5-pyrrolidin-1-ylium; hexafluoro-λ^5-phosphanuide
• IUPAC传统名: 1-{[(2,5-dioxopyrrolidin-1-yl)oxy](pyrrolidin-1-yl)methylidene}-1λ^5-pyrrolidin-1-ylium hexafluorophosphate
• 别名: N,N,N′,N′-双(四亚甲基)-O-(N-琥珀酰亚胺)六氟磷酸脲; O-(N-琥珀酰亚胺)-N,N,N′,N′-二吡咯基脲六氟磷酸酯; 二吡咯烷基(N-琥珀酰亚氨氧基)碳鎓六氟磷酸盐; HSPyU; N,N,N′,N′-Bis(tetramethylene)-O-(N-succinimidyl)uronium hexafluorophosphate; O-(N-Succinimidyl)-N,N,N′,N′-bis(tetramethylene)uronium hexafluorophosphate; Dipyrrolidino(N-succinimidyloxy)carbenium hexafluorophosphate

登记号

• CAS号: 207683-26-9
• MDL号: MFCD00192457
• PubChem SID: 24888486; 162246249
• PubChem CID: 16218611

理论计算性质

• Acid pKa: 17.643799
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0590875
• LogD (pH = 7.4): -3.0590875
• Log P: -3.0590875
• 摩尔折射率: 80.213 cm^3
• 极化性: 26.683777 Å^3
• 极化表面积: 52.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: acetonitrile: soluble0.1 g/mL, clear
• 熔点: ~145 °C; 152-154 °C(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (CHN)
• Empirical Formula (Hill Notation): C13H20F6N3O3P

详细说明

Sigma Aldrich - 85971

Application
用于肽偶联反应的性能出色、不吸湿的新型试剂，反应中不会产生细胞毒性产物
Reactant for synthesis of caspase sensitive gold nanoparticles1
包装
1 g in glass bottle